Contact Information:

Education:

A.B. Columbia College, Ph.D. California Institute of Technology

Research Summary:

We do molecular orbital and density functional theory
calculations on problems of chemical and biochemical interest.

Our recent work has focused on the importance of
H-hydrogen bonding and cooperativity in determining the structures of natural
(biological) materials such as peptides and unnatural materials such as self
assembling nanomaterials. We have also used studies of molecular crystals for
comparison. We have shown that H-bond cooperativity can play a determinant role
in the energetic preferences for one peptide secondary structure (such as
alpha-helix) over another (such as beta-sheet or collagen-like triple
helix).

We have also calculated the vibrational frequencies and
trans-Hydrogen-bond 13C-15N J-couplings for peptides.

Marianski, M., A. Oliva and J. J. Dannenberg. "A Reinvestigation of the Dimer of para-Benzoquinone and Pyrimidine with MP2, CCSD(T), and DFT Using Functionals Including Those Designed to Describe Dispersion." J. Phys. Chem. A 2012.doi: 10.1021/jp3050274

Joshua A. Plumley,J. J. Dannenberg, A comparison of the behavior of
functional/basis set combinations for hydrogen-bonding in the water
dimer with emphasis on basis set superposition error, J. Comput. Chem., 2011, 32(8) 1519–1527

Dannenberg, J.J., The Importance of Cooperative
Interactions and a Solid State Paradigm to Proteins - What Peptide Chemists Can
Learn from Molecular Crystals. Advances in Protein Chemistry,
2006. 72, 227-73.